2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H16F3N5O — CID 111074405

IUPAC2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccccc1-n1ccnc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)27-15-7-5-14(6-8-15)25-17(22)24-11-13-3-1-2-4-16(13)26-10-9-23-12-26/h1-10,12H,11H2,(H3,22,24,25)
InChIKeySAMVQUGZKZRKPH-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.70
Rot. Bonds5

About 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111074405) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111074405
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1ccccc1-n1ccnc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)27-15-7-5-14(6-8-15)25-17(22)24-11-13-3-1-2-4-16(13)26-10-9-23-12-26/h1-10,12H,11H2,(H3,22,24,25)
InChIKeySAMVQUGZKZRKPH-UHFFFAOYSA-N
XLogP3.70
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-imidazol-1-ylphenyl)methyl]-1-phenylguanidine
CID 110918260
2-[(2-imidazol-1-ylphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111074361
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111036298
2-[(2-imidazol-1-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111074422
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111055971
2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111066023
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111812917
2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598012
2-[(2-imidazol-1-ylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111074399
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599813

Frequently Asked Questions

What is the IUPAC name of 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111074405) is 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\Cc1ccccc1-n1ccnc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is SAMVQUGZKZRKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c19-18(20,21)27-15-7-5-14(6-8-15)25-17(22)24-11-13-3-1-2-4-16(13)26-10-9-23-12-26/h1-10,12H,11H2,(H3,22,24,25).
What are the key properties of 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 375.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-imidazol-1-ylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111074405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).